* Niobium Z = 41 Z_val = 5 * Units: Hartrees * Type : DF AREP GAUSSIAN/CRYSTAL parameterization * Core radii l value core radii (au) ------- --------------- s 3.10 p 3.01 d 1.41 * Localisation radii, (r_loc, |V_l - V_l'|<10^-5 for r>r_loc and all l,l') Pseudopotential Type r_loc (au) -------------------- ----------- Localised (Grid) 3.58 Parameterised (Gaussians) 5.49 * Eigenvalues of the 4d(4)5s(1) state LS Coupling [6D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.21559 -0.23677 -0.20563 -0.20611 d -0.30065 -0.28557 -0.25380 -0.25346 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(4)5s(1) [6D] state kinetic energy = 6.28019 el-ion interaction energy = -14.70548 (s part = -1.40410) (d part = -13.30138) Hartree energy = 4.41151 exchange energy = -0.88838 ------------------------------------------------- total energy = -4.90217 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(4)5s(1) 6D 0.00000 0.00000 AV 0.00000 0.00000 4d(3)5s(2) 4F 0.02966 0.03974 AV -0.01921 -0.01543 4d(5) 6S 0.05828 0.07034 AV 0.07500 0.07828 4d(4)5p(1) 6F 0.19365 0.19992 AV -0.14390 -0.14698 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.